Data quality metrics extracted from 2b33.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "f94fd54cc829d69e63ba2634a42d5b91",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 53.28,
    "b": 53.28,
    "c": 228.41,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.95372],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [26.64,2.12],
    "number_observations_unique": 13161,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.218
      },
      {
        "type": "I/SigI",
        "value": 5.270
      },
      {
        "type": "Completeness",
        "value": 80.900
      },
      {
        "type": "Redundancy",
        "value": 2.20
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.20,2.12],
      "number_observations": 3348,
      "number_observations_unique": 1964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 1.760
        },
        {
          "type": "Redundancy",
          "value": 1.15
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.20],
      "number_observations": 3024,
      "number_observations_unique": 1707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 1.960
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.28],
      "number_observations": 3593,
      "number_observations_unique": 2040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 2.310
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.39],
      "number_observations": 3360,
      "number_observations_unique": 1877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.51],
      "number_observations": 3677,
      "number_observations_unique": 2041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 2.960
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.67],
      "number_observations": 6218,
      "number_observations_unique": 2480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 3.440
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.88],
      "number_observations": 6174,
      "number_observations_unique": 2440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 4.760
        }
      ]
    },
    {
      "resolution_limits": [3.62,3.16],
      "number_observations": 6598,
      "number_observations_unique": 2605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 6.840
        }
      ]
    },
    {
      "resolution_limits": [4.55,3.62],
      "number_observations": 6597,
      "number_observations_unique": 2618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 9.710
        }
      ]
    },
    {
      "resolution_limits": [26.64,4.55],
      "number_observations": 6799,
      "number_observations_unique": 2682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "I/SigI",
          "value": 12.290
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):